(1S,6R)-3-[(8-methoxy-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 425814
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: O1c2c(C=C(CN3C[C@H]4N[C@@H](CC3)CC4)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H24N2O2/c1-21-17-4-2-3-14-9-13(12-22-18(14)17)10-20-8-7-15-5-6-16(11-20)19-15/h2-4,9,15-16,19H,5-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: QEGFVXVLFALJFV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(8-methoxy-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(8-methoxy-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(8-methoxy-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.973023
• LogD (pH = 7.4): -1.3539085
• Log P: 1.7397459
• Molar Refractivity: 88.1433 cm^3
• Polarizability: 34.48568 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.6
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 3